Molecular orbital calculations on atomic structures of Si-based covalent amorphous ceramics

K. Matsunaga, H. Matsubara

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)

Abstract

We have performed ab-initio Hartree-Fock molecular orbital calculations of local atomic structures and chemical bonding states in Si-N covalent amorphous ceramics. Solute elements such as boron, carbon and oxygen were considered in the Si-N network, and the bonding characteristics around the solute elements were analyzed. When a nitrogen atom is substituted by a carbon atom, it was found that Si-C bonds reinforce the Si-N network due to strong covalency.

Original languageEnglish
Pages (from-to)567-571
Number of pages5
JournalMaterials Research Society Symposium - Proceedings
Volume538
Publication statusPublished - 1999 Jan 1
Externally publishedYes
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: 1998 Nov 301998 Dec 3

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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